MMsINC Database Search


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MMsINC code: MMs02194586

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C)c1cc(CC)c(-c2nc(ncc2-c2nc3c(cc2)cccc3)N)c(O)c1

InChI:

InChI=1/C22H20N4O2/c1-3-13-10-15(28-2)11-19(27)20(13)21-16(12-24-22(23)26-21)18-9-8-14-6-4-5-7-17(14)25-18/h4-12,27H,3H2,1-2H3,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6065 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -6.66683	SlogP: 4.21757	Reactive groups: 0

Topological Properties
Globularity: 0.315565	Sterimol/B1: 2.40961	Sterimol/B2: 5.93916	Sterimol/B3: 6.47961
Sterimol/B4: 7.07838	Sterimol/L: 14.8188

Surface and Volume Properties
Accessible surface: 604.1	Positive charged surface: 415.617	Negative charged surface: 181.932	Volume: 356.125
Hydrophobic surface: 428.858	Hydrophilic surface: 175.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.